CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT. Using the mixed Gaussian and plane waves approaches. And to make modifications as needed.

Discovery Driven by Computational Molecular Science. Our lab develops and applies the tools of computational molecular science to a wide range of applications spanning interfacial phenomena of biomolecules, complex chemical reacting systems, and molecular data science. Donec nec justo eget felis facilisis fermentum. Aliquam dignissim felis auctor ultrices ut elementum. BS ChemE, Oregon State University.

Protein, DNA, RNA, Glycan modeling. Protein-protein docking, template-based docking. Hotspots, Interace residues, PPI modulators. Binding pockets and ligand-pocket datasets. Peptides, antibodies, epitopes. Manage collections - chemical space. ADMET- physchem predictions - related tools. To simplify, I ha.

Predictive folding of RNA structures with molecular dynamics is difficult because of the known inaccuracies of current force fields. However, even testing force fields is a challenge since converged simulations require huge amounts of computer time. Comparing force fields for RNA folding.